2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

C39H67N11O14S — CID 22386379

IUPAC2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C39H67N11O14S/c1-7-21(4)32(37(61)48-25(13-20(2)3)35(59)45-22(5)39(63)64)49-31(56)17-44-36(60)27-9-8-11-50(27)38(62)26(19-52)46-30(55)16-42-28(53)14-41-29(54)15-43-34(58)24(10-12-65-6)47-33(57)23(40)18-51/h20-27,32,51-52H,7-19,40H2,1-6H3,(H,41,54)(H,42,53)(H,43,58)(H,44,60)(H,45,59)(H,46,55)(H,47,57)(H,48,61)(H,49,56)(H,63,64)
InChIKeyUKPXDKCTOUXDSS-UHFFFAOYSA-N
MW946.09 g/mol
LogP-5.87
Rot. Bonds29

About 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 22386379) has the molecular formula C39H67N11O14S and a molecular weight of 946.09 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID22386379
Molecular FormulaC39H67N11O14S
Molecular Weight946.09 g/mol
Exact Mass945.46
IUPAC Name2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C39H67N11O14S/c1-7-21(4)32(37(61)48-25(13-20(2)3)35(59)45-22(5)39(63)64)49-31(56)17-44-36(60)27-9-8-11-50(27)38(62)26(19-52)46-30(55)16-42-28(53)14-41-29(54)15-43-34(58)24(10-12-65-6)47-33(57)23(40)18-51/h20-27,32,51-52H,7-19,40H2,1-6H3,(H,41,54)(H,42,53)(H,43,58)(H,44,60)(H,45,59)(H,46,55)(H,47,57)(H,48,61)(H,49,56)(H,63,64)
InChIKeyUKPXDKCTOUXDSS-UHFFFAOYSA-N
XLogP-5.87
TPSA385.99 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.09
LogP ≤ 5-5.87
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10010820
(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 90479811
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 101064508
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 71376876
(4S)-5-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 175928777
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
CID 10171147
(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 131846019
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]butanedioic acid
CID 11978322
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 10124757
(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 10148197
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoic acid
CID 175764015
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 10533399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 22386379) is 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCSC)NC(=O)C(N)CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is UKPXDKCTOUXDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N11O14S/c1-7-21(4)32(37(61)48-25(13-20(2)3)35(59)45-22(5)39(63)64)49-31(56)17-44-36(60)27-9-8-11-50(27)38(62)26(19-52)46-30(55)16-42-28(53)14-41-29(54)15-43-34(58)24(10-12-65-6)47-33(57)23(40)18-51/h20-27,32,51-52H,7-19,40H2,1-6H3,(H,41,54)(H,42,53)(H,43,58)(H,44,60)(H,45,59)(H,46,55)(H,47,57)(H,48,61)(H,49,56)(H,63,64).
What are the key properties of 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 946.09 g/mol, XLogP of -5.87, 29 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 22386379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).